CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC(=C4N5C=NC6=C5N=CN=C6Cl)C=O)C)C
名称: [(3S,8R,9S,10R,13S,14S)-17-(6-chloropurin-9-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES: CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC(=C4N5C=NC6=C5N=CN=C6Cl)C=O)C)C

Molecular Processing

Molecular formula
C27H31ClN4O3
Molecular weight
495.02
Exact mass
494.2085
XLogP
5.39
TPSA
86.97
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
35
Rings
6
Aromatic rings
2
Saturated rings
2
Aliphatic rings
4
Stereo centers
6
Undefined stereo
6
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.593
Molar refractivity
132.25

Supplementary Information

InChIKey: JMMBFLALRKHIHU-UKOYLDOISA-N
同義語
SCHEMBL17331280JMMBFLALRKHIHU-UKOYLDOISA-N3beta-Acetoxy-17-(6-Chloro-9H-purin-9-yl)-16-formylandrosta-5,16-diene
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